3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid

C16H15N5O2S — CID 138003576

IUPAC3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(CN3CCn4ncnc4C3)cs2)c1
InChIInChI=1S/C16H15N5O2S/c22-16(23)12-3-1-2-11(6-12)15-19-13(9-24-15)7-20-4-5-21-14(8-20)17-10-18-21/h1-3,6,9-10H,4-5,7-8H2,(H,22,23)
InChIKeyVWIXCWUFEHSYSM-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.12
Rot. Bonds4

About 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid

3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 138003576) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID138003576
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(CN3CCn4ncnc4C3)cs2)c1
InChIInChI=1S/C16H15N5O2S/c22-16(23)12-3-1-2-11(6-12)15-19-13(9-24-15)7-20-4-5-21-14(8-20)17-10-18-21/h1-3,6,9-10H,4-5,7-8H2,(H,22,23)
InChIKeyVWIXCWUFEHSYSM-UHFFFAOYSA-N
XLogP2.12
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid (CID 138003576) is 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc(CN3CCn4ncnc4C3)cs2)c1.
What is the InChIKey of 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is VWIXCWUFEHSYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c22-16(23)12-3-1-2-11(6-12)15-19-13(9-24-15)7-20-4-5-21-14(8-20)17-10-18-21/h1-3,6,9-10H,4-5,7-8H2,(H,22,23).
What are the key properties of 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid?
3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 341.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 138003576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).